5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile

C29H29N5O3S2 — CID 5266009

About 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile

5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (PubChem CID 5266009) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266009
• Molecular Formula: C29H29N5O3S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.17
• IUPAC Name: 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H29N5O3S2/c1-3-11-33-26(32-14-12-31(13-15-32)21-8-5-4-6-9-21)23(20(2)24(18-30)27(33)35)17-25-28(36)34(29(38)39-25)19-22-10-7-16-37-22/h4-10,16-17H,3,11-15,19H2,1-2H3
• InChIKey: VSNRILAXJUHTBK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 85.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (CID 5266009) is 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

The InChIKey is VSNRILAXJUHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-3-11-33-26(32-14-12-31(13-15-32)21-8-5-4-6-9-21)23(20(2)24(18-30)27(33)35)17-25-28(36)34(29(38)39-25)19-22-10-7-16-37-22/h4-10,16-17H,3,11-15,19H2,1-2H3.

What are the key properties of 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile has a molecular weight of 559.72 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).